Chemical ID: 6898205

CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccccc4
Chemical ID:
6898205
Name [?]:
N-(4-ethylphenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-3-16-9-11-18(12-10-16)25-21(27)15(2)26-14-24-22-20(23(26)28)19(13-29-22)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,2,27,26,28,25,29,4,8,5,7,22,15,12,3,24,6,21,18,10,17,19,16,9,14,11,20,23/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCNCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s12;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21N3O2S
All Atoms:50
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.2082
Area:616.495
Solvation:-3.20414
Coulombic:-45.1477
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:403.498
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.21
LogP (Chemaxon):5.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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